N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine

C23H22Cl2FN7 — CID 127043540

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2ncc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H22Cl2FN7/c1-13(20-18(24)2-3-19(26)21(20)25)32-23-17-8-14(9-28-22(17)29-12-30-23)15-10-31-33(11-15)16-4-6-27-7-5-16/h2-3,8-13,16,27H,4-7H2,1H3,(H,28,29,30,32)
InChIKeyAPVZEQQYMMBPIJ-UHFFFAOYSA-N
MW486.38 g/mol
LogP5.43
Rot. Bonds5

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 127043540) has the molecular formula C23H22Cl2FN7 and a molecular weight of 486.38 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID127043540
Molecular FormulaC23H22Cl2FN7
Molecular Weight486.38 g/mol
Exact Mass485.13
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2ncc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H22Cl2FN7/c1-13(20-18(24)2-3-19(26)21(20)25)32-23-17-8-14(9-28-22(17)29-12-30-23)15-10-31-33(11-15)16-4-6-27-7-5-16/h2-3,8-13,16,27H,4-7H2,1H3,(H,28,29,30,32)
InChIKeyAPVZEQQYMMBPIJ-UHFFFAOYSA-N
XLogP5.43
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 127043540) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine is CC(Nc1ncnc2ncc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is APVZEQQYMMBPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN7/c1-13(20-18(24)2-3-19(26)21(20)25)32-23-17-8-14(9-28-22(17)29-12-30-23)15-10-31-33(11-15)16-4-6-27-7-5-16/h2-3,8-13,16,27H,4-7H2,1H3,(H,28,29,30,32).
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 486.38 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 127043540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).